4-t-Butyl-2-(1-methyl-2-nitroethyl)cyclohexanone

HCID 545290

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Basic information

CAS: 1310686-07-7
Standard SMILES: CC(C[N+](=O)[O-])C1CC(C(C)(C)C)CCC1=O
InChIKey: ANHQMMGUJDQQGA-UHFFFAOYSA-N
Molecular formula: C13H23NO3
Average molar mass: 241.33 g/mol
Monoisotopic mass: 241.1677936

Names & identifiers

Preferred name: 4-t-Butyl-2-(1-methyl-2-nitroethyl)cyclohexanone
IUPAC: 4-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-one

Names & synonyms

4-t-Butyl-2-(1-methyl-2-nitroethyl)cyclohexanone1310686-07-74-t-Butyl-2-(1-methyl-2-nitroethyl)cyclohexanone (Mixture of Diastereomers)2T9LX2VYL24-tert-butyl-2-(1-nitropropan-2-yl)cyclohexan-1-oneANHQMMGUJDQQGA-UHFFFAOYSA-N4-tert-Butyl-2-(1-methyl-2-nitroethyl)cyclohexanone #4-(1,1-Dimethylethyl)-2-(1-methyl-2-nitroethyl)cyclohexanoneCyclohexanone, 4-(1,1-dimethylethyl)-2-(1-methyl-2-nitroethyl)-

Database identifiers

CAS: 1310686-07-7
PubChem CID: 545290
UNII: 2T9LX2VYL2

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 301

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